
 CHEMBL1651208

 57 61  0  0  0  0  0  0  0  0999 V2000
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   -0.6799   -4.5643   -9.8117 O   0  0  0  0  0
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    0.4703    1.3288   -0.1137 H   0  0  0  0  0
    2.7301    0.7573    1.4301 H   0  0  0  0  0
    1.1294    1.1818    2.0542 H   0  0  0  0  0
    3.2966   -1.2417   -0.4806 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1651208

>  <PubChem CID>
46182745

>  <Formula>
C27H24ClNO4

>  <Molecular Weight>
461.942000

>  <IUPAC Name>
2-chloro-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(C1)N2CC3=C(C2=O)C=CC(=C3)OCC4=CC=CC(=C4)C5=CC(=C(C=C5)Cl)C(=O)O

>  <Isomeric SMILES>
C1CCC(C1)N2CC3=C(C2=O)C=CC(=C3)OCC4=CC=CC(=C4)C5=CC(=C(C=C5)Cl)C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H24ClNO4/c28-25-11-8-19(14-24(25)27(31)32)18-5-3-4-17(12-18)16-33-22-9-10-23-20(13-22)15-29(26(23)30)21-6-1-2-7-21/h3-5,8-14,21H,1-2,6-7,15-16H2,(H,31,32)

>  <InChI Key>
DWTYHCYVKJONSP-UHFFFAOYSA-N

